MMsINC Database Search


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MMsINC code: MMs01192659

Type: Ionized
Formula: C₁₇H₂₁N₄O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)C1CC1)CCNC(=O)NC(C)C

InChI:

InChI=1/C17H22N4O3/c1-10(2)19-17(24)18-8-7-15-20-13-9-11(16(22)23)3-6-14(13)21(15)12-4-5-12/h3,6,9-10,12H,4-5,7-8H2,1-2H3,(H,22,23)(H2,18,19,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4743 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -3.01588	SlogP: 1.08027	Reactive groups: 1

Topological Properties
Globularity: 0.0508586	Sterimol/B1: 2.9294	Sterimol/B2: 3.98473	Sterimol/B3: 4.40136
Sterimol/B4: 5.6313	Sterimol/L: 18.6296

Surface and Volume Properties
Accessible surface: 598.129	Positive charged surface: 385.585	Negative charged surface: 212.545	Volume: 318.125
Hydrophobic surface: 368.038	Hydrophilic surface: 230.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01192658
COMGENEX-ZINC06721999