MMsINC Database Search


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MMsINC code: MMs00735147

Type: Neutral
Formula: C₁₄H₁₅N₅O₄

SMILES:

O=C(N)c1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1

InChI:

InChI=1/C14H15N5O4/c1-8-13(19(22)23)9(2)18(17-8)7-12(20)16-11-5-3-10(4-6-11)14(15)21/h3-6H,7H2,1-2H3,(H2,15,21)(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9649 kcal/mol

Physical Properties
Molecular Weight: 317.305 g/mol	logS: -3.38049	SlogP: 1.41214	Reactive groups: 0

Topological Properties
Globularity: 0.100986	Sterimol/B1: 2.43054	Sterimol/B2: 4.37301	Sterimol/B3: 4.6572
Sterimol/B4: 6.55647	Sterimol/L: 16.5374

Surface and Volume Properties
Accessible surface: 552.515	Positive charged surface: 295.283	Negative charged surface: 257.232	Volume: 278.625
Hydrophobic surface: 314.586	Hydrophilic surface: 237.929

Pharmacophoric Properties
Hydrogen bond donors: 2	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.