MMsINC Database Search


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MMsINC code: MMs00031699

Type: Neutral
Formula: C₁₅H₁₇ClN₄O₃

SMILES:

Clc1cc2NC(=O)C3N(CCN(C3)C(=O)CNC)C(=O)c2cc1

InChI:

InChI=1/C15H17ClN4O3/c1-17-7-13(21)19-4-5-20-12(8-19)14(22)18-11-6-9(16)2-3-10(11)15(20)23/h2-3,6,12,17H,4-5,7-8H2,1H3,(H,18,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.817 kcal/mol

Physical Properties
Molecular Weight: 336.779 g/mol	logS: -2.4926	SlogP: 0.1645	Reactive groups: 0

Topological Properties
Globularity: 0.0742512	Sterimol/B1: 3.06649	Sterimol/B2: 3.60377	Sterimol/B3: 4.54258
Sterimol/B4: 5.19717	Sterimol/L: 17.7409

Surface and Volume Properties
Accessible surface: 543.562	Positive charged surface: 345.504	Negative charged surface: 198.057	Volume: 291.375
Hydrophobic surface: 395.563	Hydrophilic surface: 147.999

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.