MMsINC Database Search


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MMsINC code: MMs00078021

Type: Neutral
Formula: C₁₅H₂₁N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC=C)N1CCCCCC1)C

InChI:

InChI=1/C15H21N5O2/c1-3-8-20-11-12(18(2)15(22)17-13(11)21)16-14(20)19-9-6-4-5-7-10-19/h3H,1,4-10H2,2H3,(H,17,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.028 kcal/mol

Physical Properties
Molecular Weight: 303.366 g/mol	logS: -2.77562	SlogP: 2.0155	Reactive groups: 0

Topological Properties
Globularity: 0.0696665	Sterimol/B1: 2.45196	Sterimol/B2: 2.68906	Sterimol/B3: 3.53488
Sterimol/B4: 7.8818	Sterimol/L: 14.0359

Surface and Volume Properties
Accessible surface: 507.611	Positive charged surface: 378.175	Negative charged surface: 129.436	Volume: 286.875
Hydrophobic surface: 317.33	Hydrophilic surface: 190.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.