MMsINC Database Search


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MMsINC code: MMs02838729

Type: Neutral
Formula: C₈H₁₀N₄O₃

SMILES:

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

InChI:

InChI=1/C8H10N4O3/c1-10-6-5(12(4-13)3-9-6)7(14)11(2)8(10)15/h3,13H,4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.6651 kcal/mol

Physical Properties
Molecular Weight: 210.193 g/mol	logS: -0.19129	SlogP: -0.2589	Reactive groups: 0

Topological Properties
Globularity: 0.0302423	Sterimol/B1: 2.25294	Sterimol/B2: 2.51266	Sterimol/B3: 2.51306
Sterimol/B4: 7.11596	Sterimol/L: 11.4841

Surface and Volume Properties
Accessible surface: 383.779	Positive charged surface: 308.774	Negative charged surface: 75.005	Volume: 183
Hydrophobic surface: 230.372	Hydrophilic surface: 153.407

Pharmacophoric Properties
Hydrogen bond donors: 1	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.