MMsINC Database Search


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MMsINC code: MMs03092295

Type: Neutral
Formula: C₁₁H₁₃N₅O₂

SMILES:

O=C1NC(=O)N(c2ncc(\N=C\N(C)C)cc12)C

InChI:

InChI=1/C11H13N5O2/c1-15(2)6-13-7-4-8-9(12-5-7)16(3)11(18)14-10(8)17/h4-6H,1-3H3,(H,14,17,18)/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.00172 kcal/mol

Physical Properties
Molecular Weight: 247.258 g/mol	logS: -0.97218	SlogP: 0.6026	Reactive groups: 0

Topological Properties
Globularity: 0.0303628	Sterimol/B1: 2.02261	Sterimol/B2: 2.78632	Sterimol/B3: 3.16487
Sterimol/B4: 6.91316	Sterimol/L: 14.4669

Surface and Volume Properties
Accessible surface: 468.349	Positive charged surface: 381.9	Negative charged surface: 86.4499	Volume: 227.25
Hydrophobic surface: 316.215	Hydrophilic surface: 152.134

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.