MMsINC Database Search


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MMsINC code: MMs02458207

Type: Neutral
Formula: C₁₅H₂₀N₇+3

SMILES:

[NH2+]=C(N)c1ccc(NC(=[NH2+])Nc2ccc(cc2)C(=[NH2+])N)cc1

InChI:

InChI=1/C15H17N7/c16-13(17)9-1-5-11(6-2-9)21-15(20)22-12-7-3-10(4-8-12)14(18)19/h1-8H,(H3,16,17)(H3,18,19)(H3,20,21,22)/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.666506 kcal/mol

Physical Properties
Molecular Weight: 298.374 g/mol	logS: -4.2854	SlogP: -3.7455	Reactive groups: 0

Topological Properties
Globularity: 0.0204872	Sterimol/B1: 2.91397	Sterimol/B2: 3.0732	Sterimol/B3: 3.28526
Sterimol/B4: 4.08323	Sterimol/L: 19.6939

Surface and Volume Properties
Accessible surface: 581.502	Positive charged surface: 426.471	Negative charged surface: 155.031	Volume: 298
Hydrophobic surface: 240.169	Hydrophilic surface: 341.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 7
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02458209
NCID-ZINC05390186