MMsINC Database Search


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MMsINC code: MMs02625729

Type: Neutral
Formula: C₉H₁₂N₄O₂

SMILES:

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

InChI:

InChI=1/C9H12N4O2/c1-3-4-13-7-6(10-5-11-7)8(14)12(2)9(13)15/h5H,3-4H2,1-2H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.6121 kcal/mol

Physical Properties
Molecular Weight: 208.221 g/mol	logS: -1.3233	SlogP: 0.8317	Reactive groups: 0

Topological Properties
Globularity: 0.0669413	Sterimol/B1: 2.41451	Sterimol/B2: 3.0657	Sterimol/B3: 4.19556
Sterimol/B4: 6.12466	Sterimol/L: 11.3954

Surface and Volume Properties
Accessible surface: 396.672	Positive charged surface: 303.527	Negative charged surface: 93.1448	Volume: 187.625
Hydrophobic surface: 254.463	Hydrophilic surface: 142.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.