MMsINC Database Search


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MMsINC code: MMs01064958

Type: Neutral
Formula: C₁₆H₁₆ClN₅

SMILES:

Clc1ccccc1CNc1ncnc2n3CCCCc3nc12

InChI:

InChI=1/C16H16ClN5/c17-12-6-2-1-5-11(12)9-18-15-14-16(20-10-19-15)22-8-4-3-7-13(22)21-14/h1-2,5-6,10H,3-4,7-9H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9979 kcal/mol

Physical Properties
Molecular Weight: 313.792 g/mol	logS: -4.39509	SlogP: 3.96087	Reactive groups: 0

Topological Properties
Globularity: 0.0562121	Sterimol/B1: 2.40842	Sterimol/B2: 3.38591	Sterimol/B3: 5.89039
Sterimol/B4: 6.7031	Sterimol/L: 16.1876

Surface and Volume Properties
Accessible surface: 552.852	Positive charged surface: 374.142	Negative charged surface: 178.71	Volume: 289.375
Hydrophobic surface: 457.239	Hydrophilic surface: 95.613

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.