MMsINC Database Search


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MMsINC code: MMs03914909

Type: Neutral
Formula: C₁₆H₁₆ClN₅O

SMILES:

Clc1ccc(NC=2NC(N=C(N=2)N)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C16H16ClN5O/c1-23-13-8-2-10(3-9-13)14-20-15(18)22-16(21-14)19-12-6-4-11(17)5-7-12/h2-9,14H,1H3,(H4,18,19,20,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.84482 kcal/mol

Physical Properties
Molecular Weight: 329.791 g/mol	logS: -4.53439	SlogP: 2.8287	Reactive groups: 0

Topological Properties
Globularity: 0.189593	Sterimol/B1: 2.09088	Sterimol/B2: 3.68355	Sterimol/B3: 4.67815
Sterimol/B4: 8.35644	Sterimol/L: 14.7979

Surface and Volume Properties
Accessible surface: 567.043	Positive charged surface: 349.92	Negative charged surface: 217.123	Volume: 297.75
Hydrophobic surface: 424.02	Hydrophilic surface: 143.023

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.