MMsINC Database Search


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MMsINC code: MMs03130713

Type: Neutral
Formula: C₈H₁₂N₄O₃

SMILES:

OC(=O)C(NC(=O)CN)Cc1[nH]cnc1

InChI:

InChI=1/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4314 kcal/mol

Physical Properties
Molecular Weight: 212.209 g/mol	logS: -0.03682	SlogP: -1.51973	Reactive groups: 0

Topological Properties
Globularity: 0.156336	Sterimol/B1: 2.28563	Sterimol/B2: 4.10683	Sterimol/B3: 4.31871
Sterimol/B4: 6.77199	Sterimol/L: 10.8427

Surface and Volume Properties
Accessible surface: 413.109	Positive charged surface: 308.622	Negative charged surface: 104.487	Volume: 189.375
Hydrophobic surface: 182.631	Hydrophilic surface: 230.478

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03130714
PUBCHEM-ZINC04533504