MMsINC Database Search


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MMsINC code: MMs01738582

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

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

InChI:

InChI=1/C10H13N5O4/c1-5(2)4-14-6-7(11-9(14)15(18)19)13(3)10(17)12-8(6)16/h5H,4H2,1-3H3,(H,12,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.16811 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -2.91704	SlogP: 1.0133	Reactive groups: 0

Topological Properties
Globularity: 0.079584	Sterimol/B1: 3.1028	Sterimol/B2: 3.3304	Sterimol/B3: 3.99465
Sterimol/B4: 6.35101	Sterimol/L: 12.571

Surface and Volume Properties
Accessible surface: 436.545	Positive charged surface: 268.58	Negative charged surface: 167.965	Volume: 224.25
Hydrophobic surface: 193.661	Hydrophilic surface: 242.884

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.