MMsINC Database Search


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MMsINC code: MMs01738400

Type: Neutral
Formula: C₈H₉N₅O

SMILES:

O=C1NC(=Nc2ncn(c12)CC=C)N

InChI:

InChI=1/C8H9N5O/c1-2-3-13-4-10-6-5(13)7(14)12-8(9)11-6/h2,4H,1,3H2,(H3,9,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.918 kcal/mol

Physical Properties
Molecular Weight: 191.194 g/mol	logS: -1.5973	SlogP: 0.0251	Reactive groups: 0

Topological Properties
Globularity: 0.0589509	Sterimol/B1: 2.35389	Sterimol/B2: 3.08385	Sterimol/B3: 3.75109
Sterimol/B4: 4.84467	Sterimol/L: 12.372

Surface and Volume Properties
Accessible surface: 374.017	Positive charged surface: 250.38	Negative charged surface: 123.637	Volume: 172.25
Hydrophobic surface: 120.176	Hydrophilic surface: 253.841

Pharmacophoric Properties
Hydrogen bond donors: 2	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.