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MMsINC code: MMs03786369

Type: Ionized
Formula: C₁₈H₁₉N₅+2

SMILES:

[NH2+]=C(N)c1ccc(cc1)\C=C\c1[nH]c2cc(ccc2c1)C(=[NH2+])N

InChI:

InChI=1/C18H17N5/c19-17(20)12-4-1-11(2-5-12)3-8-15-9-13-6-7-14(18(21)22)10-16(13)23-15/h1-10,23H,(H3,19,20)(H3,21,22)/p+2/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1665 kcal/mol

Physical Properties
Molecular Weight: 305.385 g/mol	logS: -4.93196	SlogP: -0.7329	Reactive groups: 0

Topological Properties
Globularity: 0.0203152	Sterimol/B1: 2.20941	Sterimol/B2: 3.12408	Sterimol/B3: 4.05872
Sterimol/B4: 5.44089	Sterimol/L: 19.7189

Surface and Volume Properties
Accessible surface: 595.089	Positive charged surface: 395.169	Negative charged surface: 194.783	Volume: 308
Hydrophobic surface: 331.39	Hydrophilic surface: 263.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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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Parent related molecule:

MMs03786368
PUBCHEM-ZINC06535148