MMsINC Database Search


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MMsINC code: MMs00056640

Type: Neutral
Formula: C₁₂H₁₂ClN₅O

SMILES:

Clc1ccc(NC(NC=2NC(=O)C=C(N=2)C)=N)cc1

InChI:

InChI=1/C12H12ClN5O/c1-7-6-10(19)17-12(15-7)18-11(14)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H4,14,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.06736 kcal/mol

Physical Properties
Molecular Weight: 277.715 g/mol	logS: -3.80142	SlogP: 1.66587	Reactive groups: 0

Topological Properties
Globularity: 0.0236005	Sterimol/B1: 2.19555	Sterimol/B2: 3.00202	Sterimol/B3: 3.085
Sterimol/B4: 6.26983	Sterimol/L: 15.5767

Surface and Volume Properties
Accessible surface: 479.554	Positive charged surface: 253.128	Negative charged surface: 226.427	Volume: 242.5
Hydrophobic surface: 309.303	Hydrophilic surface: 170.251

Pharmacophoric Properties
Hydrogen bond donors: 4	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.