MMsINC Database Search


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MMsINC code: MMs00127333

Type: Neutral
Formula: C₁₀H₁₂N₄O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)C)C

InChI:

InChI=1/C10H12N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.2137 kcal/mol

Physical Properties
Molecular Weight: 236.231 g/mol	logS: -1.02704	SlogP: 0.3803	Reactive groups: 1

Topological Properties
Globularity: 0.0629016	Sterimol/B1: 2.78073	Sterimol/B2: 3.42401	Sterimol/B3: 4.35297
Sterimol/B4: 5.16981	Sterimol/L: 12.543

Surface and Volume Properties
Accessible surface: 431.4	Positive charged surface: 327.234	Negative charged surface: 104.166	Volume: 210.75
Hydrophobic surface: 312.456	Hydrophilic surface: 118.944

Pharmacophoric Properties
Hydrogen bond donors: 0	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.