MMsINC Database Search


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MMsINC code: MMs02628657

Type: Neutral
Formula: C₉H₁₀N₄O₃

SMILES:

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

InChI:

InChI=1/C9H10N4O3/c1-11-5-10-7-6(11)8(15)13(3-4-14)9(16)12(7)2/h4-5H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.9398 kcal/mol

Physical Properties
Molecular Weight: 222.204 g/mol	logS: -0.72088	SlogP: -0.0098	Reactive groups: 1

Topological Properties
Globularity: 0.0721301	Sterimol/B1: 2.3359	Sterimol/B2: 2.57249	Sterimol/B3: 3.02368
Sterimol/B4: 6.72872	Sterimol/L: 11.4927

Surface and Volume Properties
Accessible surface: 398.482	Positive charged surface: 306.004	Negative charged surface: 92.4779	Volume: 192.125
Hydrophobic surface: 245.39	Hydrophilic surface: 153.092

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.