MMsINC Database Search


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MMsINC code: MMs00324880

Type: Neutral
Formula: C₁₁H₁₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)C(C)=C(N3)C)C

InChI:

InChI=1/C11H13N5O2/c1-5-6(2)16-7-8(13-10(16)12-5)14(3)11(18)15(4)9(7)17/h1-4H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6696 kcal/mol

Physical Properties
Molecular Weight: 247.258 g/mol	logS: -1.88701	SlogP: 1.1588	Reactive groups: 0

Topological Properties
Globularity: 0.0216854	Sterimol/B1: 2.37834	Sterimol/B2: 2.51215	Sterimol/B3: 4.3971
Sterimol/B4: 4.74795	Sterimol/L: 12.6826

Surface and Volume Properties
Accessible surface: 434.996	Positive charged surface: 320.056	Negative charged surface: 114.94	Volume: 221.125
Hydrophobic surface: 298.268	Hydrophilic surface: 136.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.