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MMsINC code: MMs03775346

Type: Neutral
Formula: C₁₄H₁₆N₅O+

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)CC([n+]1cc[nH]c1)C

InChI:

InChI=1/C14H15N5O/c1-10(19-7-6-15-9-19)8-13(20)18-14-16-11-4-2-3-5-12(11)17-14/h2-7,9-10H,8H2,1H3,(H2,16,17,18,20)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5978 kcal/mol

Physical Properties
Molecular Weight: 270.316 g/mol	logS: -3.08572	SlogP: 1.8638	Reactive groups: 0

Topological Properties
Globularity: 0.0358439	Sterimol/B1: 2.35219	Sterimol/B2: 2.52724	Sterimol/B3: 4.73158
Sterimol/B4: 5.22645	Sterimol/L: 17.4673

Surface and Volume Properties
Accessible surface: 507.002	Positive charged surface: 375.761	Negative charged surface: 131.241	Volume: 259.5
Hydrophobic surface: 304.345	Hydrophilic surface: 202.657

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.