MMsINC Database Search


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MMsINC code: MMs00286583

Type: Neutral
Formula: C₉H₁₂N₆O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC)NNC=O)C

InChI:

InChI=1/C9H12N6O3/c1-3-15-5-6(11-8(15)13-10-4-16)14(2)9(18)12-7(5)17/h4H,3H2,1-2H3,(H,10,16)(H,11,13)(H,12,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.946 kcal/mol

Physical Properties
Molecular Weight: 252.234 g/mol	logS: -1.51893	SlogP: -0.4581	Reactive groups: 0

Topological Properties
Globularity: 0.0489194	Sterimol/B1: 2.07047	Sterimol/B2: 2.4195	Sterimol/B3: 3.43201
Sterimol/B4: 7.89998	Sterimol/L: 12.6703

Surface and Volume Properties
Accessible surface: 448.949	Positive charged surface: 315.864	Negative charged surface: 133.085	Volume: 213.625
Hydrophobic surface: 176.464	Hydrophilic surface: 272.485

Pharmacophoric Properties
Hydrogen bond donors: 3	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.