MMsINC Database Search


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MMsINC code: MMs00532998

Type: Neutral
Formula: C₇H₇ClN₄O

SMILES:

ClC1=Nc2ncn(c2C(=O)N1C)C

InChI:

InChI=1/C7H7ClN4O/c1-11-3-9-5-4(11)6(13)12(2)7(8)10-5/h3H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.2685 kcal/mol

Physical Properties
Molecular Weight: 198.613 g/mol	logS: -1.86911	SlogP: 1.0912	Reactive groups: 0

Topological Properties
Globularity: 0.0265291	Sterimol/B1: 2.10086	Sterimol/B2: 2.34213	Sterimol/B3: 2.51291
Sterimol/B4: 5.24064	Sterimol/L: 10.6443

Surface and Volume Properties
Accessible surface: 352.68	Positive charged surface: 229.717	Negative charged surface: 122.964	Volume: 163
Hydrophobic surface: 191.816	Hydrophilic surface: 160.864

Pharmacophoric Properties
Hydrogen bond donors: 0	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.