MMsINC Database Search


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MMsINC code: MMs00120092

Type: Neutral
Formula: C₉H₁₁N₅O₄

SMILES:

O=C1NC(=O)N(c2nc([N+](=O)[O-])n(c12)CCC)C

InChI:

InChI=1/C9H11N5O4/c1-3-4-13-5-6(10-8(13)14(17)18)12(2)9(16)11-7(5)15/h3-4H2,1-2H3,(H,11,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.735663 kcal/mol

Physical Properties
Molecular Weight: 253.218 g/mol	logS: -2.71527	SlogP: 0.7673	Reactive groups: 0

Topological Properties
Globularity: 0.0529694	Sterimol/B1: 2.43316	Sterimol/B2: 3.14918	Sterimol/B3: 3.61698
Sterimol/B4: 6.63686	Sterimol/L: 12.5164

Surface and Volume Properties
Accessible surface: 425.194	Positive charged surface: 257.63	Negative charged surface: 167.563	Volume: 206.5
Hydrophobic surface: 182.791	Hydrophilic surface: 242.403

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.