MMsINC Database Search


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MMsINC code: MMs03037220

Type: Neutral
Formula: C₈H₁₂N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)N(N)C)C

InChI:

InChI=1/C8H12N6O2/c1-12-5-4(6(15)13(2)8(12)16)10-7(11-5)14(3)9/h9H2,1-3H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.6352 kcal/mol

Physical Properties
Molecular Weight: 224.224 g/mol	logS: -1.17245	SlogP: -0.6386	Reactive groups: 0

Topological Properties
Globularity: 0.0209789	Sterimol/B1: 1.969	Sterimol/B2: 2.52045	Sterimol/B3: 2.60831
Sterimol/B4: 7.15352	Sterimol/L: 12.4705

Surface and Volume Properties
Accessible surface: 414.159	Positive charged surface: 337.71	Negative charged surface: 76.4492	Volume: 197.125
Hydrophobic surface: 230.196	Hydrophilic surface: 183.963

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.