MMsINC Database Search


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MMsINC code: MMs02845236

Type: Neutral
Formula: C₇H₈N₄O₃

SMILES:

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

InChI:

InChI=1/C7H8N4O3/c1-9-5-4(11(14)3-8-5)6(12)10(2)7(9)13/h3,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.6393 kcal/mol

Physical Properties
Molecular Weight: 196.166 g/mol	logS: -0.40878	SlogP: -0.2378	Reactive groups: 0

Topological Properties
Globularity: 0.036974	Sterimol/B1: 1.99147	Sterimol/B2: 2.42348	Sterimol/B3: 2.52389
Sterimol/B4: 7.12784	Sterimol/L: 10.1494

Surface and Volume Properties
Accessible surface: 358.075	Positive charged surface: 270.743	Negative charged surface: 87.3327	Volume: 162.375
Hydrophobic surface: 205.237	Hydrophilic surface: 152.838

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.